2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid

C16H13FN2O3S — CID 2955066

IUPAC2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
SMILESCc1sc2ncn(C(C)C(=O)O)c(=O)c2c1-c1ccc(F)cc1
InChIInChI=1S/C16H13FN2O3S/c1-8(16(21)22)19-7-18-14-13(15(19)20)12(9(2)23-14)10-3-5-11(17)6-4-10/h3-8H,1-2H3,(H,21,22)
InChIKeyPXSASSBOOFVYHK-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.22
Rot. Bonds3

About 2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid

2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid (PubChem CID 2955066) has the molecular formula C16H13FN2O3S and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
PubChem CID2955066
Molecular FormulaC16H13FN2O3S
Molecular Weight332.36 g/mol
Exact Mass332.06
IUPAC Name2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
SMILESCc1sc2ncn(C(C)C(=O)O)c(=O)c2c1-c1ccc(F)cc1
InChIInChI=1S/C16H13FN2O3S/c1-8(16(21)22)19-7-18-14-13(15(19)20)12(9(2)23-14)10-3-5-11(17)6-4-10/h3-8H,1-2H3,(H,21,22)
InChIKeyPXSASSBOOFVYHK-UHFFFAOYSA-N
XLogP3.22
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid?
The IUPAC name of 2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid (CID 2955066) is 2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid?
The canonical SMILES for 2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid is Cc1sc2ncn(C(C)C(=O)O)c(=O)c2c1-c1ccc(F)cc1.
What is the InChIKey of 2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid?
The InChIKey is PXSASSBOOFVYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O3S/c1-8(16(21)22)19-7-18-14-13(15(19)20)12(9(2)23-14)10-3-5-11(17)6-4-10/h3-8H,1-2H3,(H,21,22).
What are the key properties of 2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid?
2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid has a molecular weight of 332.36 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid is sourced from PubChem (CID 2955066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).